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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species, other
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from computational model developed by USEPA
Qualifier:
according to guideline
Guideline:
other: Modeling database
Principles of method if other than guideline:
Prediction done using BCFBAF (v3.01) model
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material: Cinnamyl formate
- IUPAC name: (2E)-3-phenylprop-2-en-1-yl formate
- Molecular formula: C10H10O2
- Molecular weight: 162.187 g/mole
- Smiles :c1(\C=C\COC=O)ccccc1
- Inchl: 1S/C10H10O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2/b7-4+
- Substance type: Organic
- Physical state: Liquid (Colorless to yellowish)
Radiolabelling:
not specified
Vehicle:
not specified
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Test type:
other: estimation
Water / sediment media type:
natural water: freshwater
Test temperature:
25 deg.C
Reference substance (positive control):
not specified
Key result
Temp.:
25 °C
Type:
BCF
Value:
15.31 L/kg
Basis:
whole body w.w.
Calculation basis:
other: estimated
Remarks on result:
other: Non-bioaccumulative

BCFBAF Program (v3.01) Results:

==============================

SMILES : O=COCC=Cc(cccc1)c1

CHEM : 2-Propen-1-ol, 3-phenyl-, formate

MOL FOR: C10 H10 O2

MOL WT : 162.19

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 1.19 (BCF = 15.3 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0328 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.87 (BAF = 7.41 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 2.30

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

No Applicable Correction Factors

Estimated Log BCF = 1.185 (BCF = 15.31 L/kg wet-wt)

Validity criteria fulfilled:
not specified
Conclusions:
Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for(2E)-3-phenylprop-2-en-1-yl formate (CAS No. 104-65-4) is 15.31 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical (2E)-3-phenylprop-2-en-1-yl formate is non bioaccumulative in food chain.
Executive summary:

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for(2E)-3-phenylprop-2-en-1-yl formate (CAS No. 104-65-4) is 15.31 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical (2E)-3-phenylprop-2-en-1-yl formate is non bioaccumulative in food chain.

Description of key information

Using BCFBAF Program (v3.00) model of EPI suite (2017) the estimated bio concentration factor (BCF) for(2E)-3-phenylprop-2-en-1-yl formate (CAS No. 104-65-4) is 15.31 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical (2E)-3-phenylprop-2-en-1-yl formate is non bioaccumulative in food chain.

Key value for chemical safety assessment

BCF (aquatic species):
15.31 L/kg ww

Additional information

Various predicted data for the target compound(2E)-3-phenylprop-2-en-1-yl formate (CAS No. 104-65-4)and supporting weight of evidence study for its read across chemical were reviewed for the bioaccumulation end point which are summarized as below:

In first weight of evidence study bio concentration factor (BCF) value was estimated by using BCFBAF Program (v3.00) model of EPI suite (2017). The estimated BCF value for test chemical (2E)-3-phenylprop-2-en-1-yl formate (CAS No. 104-65-4) was 15.31 L/kg wet-wt at 25 deg.

Another prediction was done by using Bio-concentration Factor (v12.1.0.50374) module of ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) and bio-concentration Factor at range pH 1-14  of the chemical (2E)-3-phenylprop-2-en-1-yl formate (CAS no.104 -65 -4) was estimated to be 25.2 dimensionless.

Next prediction was done by using SciFinder database of American Chemical Society (ACS, 2017) and the Bioconcentration factor (BCF) of test substance (2E)-3-phenylprop-2-en-1-yl formate at pH 1-10 and temperature 25 °C was estimated to be 23.3 dimensionless.

 

Another prediction was done from CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical)  the bioaccumulation i.e BCF for test substance (2E)-3-phenylprop-2-en-1-yl formate (CAS no.104 -65 -4) was estimated to be 13.5 dimensionless. The predicted BCF result was based on the 5 OECD principles.

One more prediction was done by using Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry (ACS, 2017) and Bioconcentration factor (BCF) for test chemical (2E)-3-phenylprop-2-en-1-yl formate (CAS No: 104-65-4) was estimated in aquatic organisms at pH 5.5 and pH 7.4. The Bioconcentration factor (BCF) of test substance (2E)-3-phenylprop-2-en-1-yl formate at pH 5.5 and pH 7.4 was estimated to be 34.12 dimensionless. 

In supporting weight of evidence study the bioaccumulation study in fish was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical (2E)-3 -phenylprop-2 -enal (CAS no. 104 -55 -2) from authoritative database ( HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using a log Kow of 1.9 and a regression derived equation. The BCF (bioaccumulation factor) value of (2E)-3 -phenylprop-2 -enal was determined to be 8 dimensionless.

Another supporting weight of evidence study done from same source as mentioned above ( HSDB, 2017) and the BCF (bioaccumulation factor) value of read across chemical (2E)-2 -(phenylmethylidene)heptanal (CAS no. 122-40-7) was determined. The bioaccumulation factor (BCF) value was calculated using an estimated log Kow of 4.07 and a regression derived equation. The BCF (bioaccumulation factor) value of (2E)-2 -(phenylmethylidene)heptanal was determined to be 586 dimensionless.

On the basis of above results for target chemical (2E)-3-phenylprop-2-en-1-yl formate (CAS No. 104-65-4) (from EPI suite, ACD labs, Sci Finder database, Chemspider and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From HSDB) it can be concluded that the BCF value of test substance (2E)-3-phenylprop-2-en-1-yl formate ranges from 13.5 to 34.12 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical (2E)-3-phenylprop-2-en-1-yl formate is expected to be nonbioaccumulative in the food chain.

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